N-[1-(4-bromophenyl)ethyl]-5-fluoro salicylamide (BFS) Summary

TRAJECTORIES

METADATA

Parameter	Value
Method	HamiltonianREMD
Number of MD replicas	16
Length of the MD simulations (ns)	10
Number of steps between exchanges	100
Force Field	General Amber Force Field (GAFF)
Charge scheme	Semi-Empirical (AM1)
REMD Progression	Geometric Progression
Initial (low) temperature (K) / Scaling factor	298 / 1
Final (high) temperature (K) / Scaling factor	498 / 0.59
Molecule number of atoms	33
Molecule charge (simulated)	0
System number of atoms	1527
Box size in simulations (nm)	0.8
Solvent model	TIP3P
Box type in simulations	Octahedron
MD ensemble	NVT

3D View

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REMD stats

Open Replica Exchange chart

	1-2	2-3	3-4	4-5	5-6	6-7	7-8	8-9	9-10	10-11	11-12	12-13	13-14	14-15	15-16
Probabilities	0.88	0.89	0.89	0.89	0.89	0.89	0.89	0.89	0.89	0.89	0.89	0.90	0.90	0.90	0.90
# Exchanges	4375	4433	4468	4392	4419	4459	4469	4445	4489	4475	4452	4503	4472	4536	4492
Avg. # Exchanges	0.88	0.89	0.89	0.88	0.88	0.89	0.89	0.89	0.90	0.90	0.89	0.90	0.89	0.91	0.90

RMSd Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
RMSd_first	1.1039	0.4586
RMSd_exp	1.9007	0.3408
RMSdist_first	0.5401	0.1735
RMSdist_exp	0.7538	0.1491

RMSd Plot

Rgyr Averages

Reduced chart version

Name	Average (Å)	Standard deviation (Å)
Rgyr	3.6747	0.0942
RgyrX	2.5195	0.0525
RgyrY	3.3811	0.0874
RgyrZ	3.0344	0.1630

Rgyr Plot

Fluctuation Averages

Name	Atomic_Fluct
Average (Å)	0.8062
Standard deviation (Å)	0.3941

Atoms list

Atom name	Fluctuation (Å)
C1	0.217
C2	0.832
C3	0.861
C4	0.356
C5	0.654
C6	0.641
C	0.365
CE1	0.489
CE2	0.808
C1'	0.224
C2'	1.194
C3'	1.292
C4'	0.573
C5'	1.258
C6'	1.244
N	0.442
O	0.754
O2	1.557
F5	1.342
BR4	1.02

3D View

Fluctuation Plot